Published April 29, 2026
| Version v1.0
Dataset
Open
QOFHEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QOFHEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808021429 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.59 |
| E(S2) SA-CASSCF / eV | 4.869 |
| E(T1) SA-CASSCF / eV | 3.345 |
| E(T2) SA-CASSCF / eV | 4.1 |
| f(S1) SA-CASSCF | 4.38e-06 |
| f(S2) SA-CASSCF | 1.754682697 |
| E(S1) SC-NEVPT2 / eV | 3.567 |
| E(S2) SC-NEVPT2 / eV | 3.803 |
| E(T1) SC-NEVPT2 / eV | 2.723 |
| E(T2) SC-NEVPT2 / eV | 3.272 |
| f(S1) SC-NEVPT2 | 3.4e-06 |
| f(S2) SC-NEVPT2 | 1.370605288 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QOFHEZ |
| SMILES | O=N(=O)c1ccc(NN=CC=Cc2ccccc2)cc1 |
| InChI | InChI=1S/C15H13N3O2/c19-18(20)15-10-8-14(9-11-15)17-16-12-4-7-13-5-2-1-3-6-13/h1-12,17H |
| Molecular Formula | C15 H13 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QOFHEZ&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |